Background/Aim: Coronavirus disease 2019 (COVID-19) is an infectious disease caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). One drug that has attracted interest is the antiparasitic compound ivermectin, a macrocyclic lactone derived from the bacterium Streptomyces avermitilis. We carried out a docking study to determine if ivermectin might be able to attach to the SARS-CoV-2 spike receptor-binding domain bound with ACE2. Materials and Methods: We used the program AutoDock Vina Extended to perform the docking study. Results: Ivermectin docked in the region of leucine 91 of the spike and histidine 378 of the ACE2 receptor. The binding energy of ivermectin to the spike-ACE2 complex was -18 kcal/mol and binding constant was 5.8 e-08. Conclusion: The ivermectin docking we identified may interfere with the attachment of the spike to the human cell membrane. Clinical trials now underway should determine whether ivermectin is an effective treatment for SARS-Cov2 infection.

中文翻译：

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伊维菌素停靠到连接到 ACE2 的 SARS-CoV-2 尖峰受体结合域

背景/目的：2019 年冠状病毒病 (COVID-19) 是由严重急性呼吸系统综合症冠状病毒 2 (SARS-CoV-2) 引起的传染病。一种引起人们兴趣的药物是抗寄生虫化合物伊维菌素，这是一种源自细菌 Streptomyces avermitilis 的大环内酯。我们进行了一项对接研究，以确定伊维菌素是否能够附着在与 ACE2 结合的 SARS-CoV-2 尖峰受体结合域上。材料和方法：我们使用 AutoDock Vina Extended 程序进行对接研究。结果：伊维菌素停靠在 ACE2 受体的尖峰亮氨酸 91 和组氨酸 378 区域。伊维菌素与spike-ACE2复合物的结合能为-18 kcal/mol，结合常数为5.8 e-08。结论：我们发现的伊维菌素对接可能会干扰刺突与人类细胞膜的附着。目前正在进行的临床试验应确定伊维菌素是否能有效治疗 SARS-Cov2 感染。